4-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole

C17H27N5OS — CID 95348101

IUPAC4-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole
SMILESCCOCCN1CCN(Cc2csc(-c3cnn(C)c3)n2)C[C@@H]1C
InChIInChI=1S/C17H27N5OS/c1-4-23-8-7-22-6-5-21(10-14(22)2)12-16-13-24-17(19-16)15-9-18-20(3)11-15/h9,11,13-14H,4-8,10,12H2,1-3H3/t14-/m0/s1
InChIKeyQZUWQIMQBWCMHS-AWEZNQCLSA-N
MW349.50 g/mol
LogP2.09
Rot. Bonds7

About 4-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole

4-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole (PubChem CID 95348101) has the molecular formula C17H27N5OS and a molecular weight of 349.50 g/mol. Its IUPAC name is 4-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole
PubChem CID95348101
Molecular FormulaC17H27N5OS
Molecular Weight349.50 g/mol
Exact Mass349.19
IUPAC Name4-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole
SMILESCCOCCN1CCN(Cc2csc(-c3cnn(C)c3)n2)C[C@@H]1C
InChIInChI=1S/C17H27N5OS/c1-4-23-8-7-22-6-5-21(10-14(22)2)12-16-13-24-17(19-16)15-9-18-20(3)11-15/h9,11,13-14H,4-8,10,12H2,1-3H3/t14-/m0/s1
InChIKeyQZUWQIMQBWCMHS-AWEZNQCLSA-N
XLogP2.09
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole with MolForge

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Related Compounds

(2S)-1-[(2R)-2-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-2-ol
CID 124730795
4-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole
CID 95332203
4-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole
CID 115662825
1-(2-methoxyethyl)-2-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 71932947
N-[4-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 95333136
(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 95332281
2-[[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 86895024
3-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 136569769
(2R)-1-(2-ethoxyethyl)-4-[2-(4-methoxyphenyl)ethyl]-2-methylpiperazine
CID 124737287
2-[[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]quinazolin-4-amine
CID 124741589
2-[4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]ethanamine
CID 66387478
(2R)-4-(cyclopentylmethyl)-1-(2-ethoxyethyl)-2-methylpiperazine
CID 124778699

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole?
The IUPAC name of 4-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole (CID 95348101) is 4-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole?
The canonical SMILES for 4-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole is CCOCCN1CCN(Cc2csc(-c3cnn(C)c3)n2)C[C@@H]1C.
What is the InChIKey of 4-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole?
The InChIKey is QZUWQIMQBWCMHS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N5OS/c1-4-23-8-7-22-6-5-21(10-14(22)2)12-16-13-24-17(19-16)15-9-18-20(3)11-15/h9,11,13-14H,4-8,10,12H2,1-3H3/t14-/m0/s1.
What are the key properties of 4-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole?
4-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole has a molecular weight of 349.50 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole is sourced from PubChem (CID 95348101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).